2,3-bis[(Z)-octadec-9-enoxy]propyl N-[3-[2-[6-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-ylamino]-6-oxohexoxy]ethoxy]propyl]carbamate;2,3-bis[(Z)-octadec-9-enoxy]propyl N-[3-[2-[6-[1,3-bis[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]propan-2-ylamino]-6-oxohexoxy]ethoxy]propyl]carbamate;methane

C160H312N4O42 — CID 162082076

IUPAC2,3-bis[(Z)-octadec-9-enoxy]propyl N-[3-[2-[6-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-ylamino]-6-oxohexoxy]ethoxy]propyl]carbamate;2,3-bis[(Z)-octadec-9-enoxy]propyl N-[3-[2-[6-[1,3-bis[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]propan-2-ylamino]-6-oxohexoxy]ethoxy]propyl]carbamate;methane
SMILESC.C.C.C.CCCCCCCC/C=C\CCCCCCCCOCC(COC(=O)NCCCOCCOCCCCCC(=O)NC(COC(COCC(O)CO)COCC(O)CO)COC(COCC(O)CO)COCC(O)CO)OCCCCCCCC/C=C\CCCCCCCC.CCCCCCCC/C=C\CCCCCCCCOCC(COC(=O)NCCCOCCOCCCCCC(=O)NC(COC(COCC1COC(C)(C)O1)COCC1COC(C)(C)O1)COC(COCC1COC(C)(C)O1)COCC1COC(C)(C)O1)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C84H156N2O21.C72H140N2O21.4CH4/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-50-91-57-74(96-52-45-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-2)66-99-80(88)85-48-46-51-90-54-53-89-49-44-41-42-47-79(87)86-71(55-97-72(58-92-62-75-67-100-81(3,4)104-75)59-93-63-76-68-101-82(5,6)105-76)56-98-73(60-94-64-77-69-102-83(7,8)106-77)61-95-65-78-70-103-84(9,10)107-78;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-42-87-57-70(92-44-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)62-95-72(84)73-40-38-43-86-46-45-85-41-36-33-34-39-71(83)74-63(51-93-68(58-88-53-64(79)47-75)59-89-54-65(80)48-76)52-94-69(60-90-55-66(81)49-77)61-91-56-67(82)50-78;;;;/h25-28,71-78H,11-24,29-70H2,1-10H3,(H,85,88)(H,86,87);17-20,63-70,75-82H,3-16,21-62H2,1-2H3,(H,73,84)(H,74,83);4*1H4/b27-25-,28-26-;19-17-,20-18-;;;;
InChIKeyZCLYQKDCFATZOW-CTGMTFRUSA-N
MW2964.24 g/mol
LogP27.55
Rot. Bonds150

About 2,3-bis[(Z)-octadec-9-enoxy]propyl N-[3-[2-[6-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-ylamino]-6-oxohexoxy]ethoxy]propyl]carbamate;2,3-bis[(Z)-octadec-9-enoxy]propyl N-[3-[2-[6-[1,3-bis[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]propan-2-ylamino]-6-oxohexoxy]ethoxy]propyl]carbamate;methane

2,3-bis[(Z)-octadec-9-enoxy]propyl N-[3-[2-[6-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-ylamino]-6-oxohexoxy]ethoxy]propyl]carbamate;2,3-bis[(Z)-octadec-9-enoxy]propyl N-[3-[2-[6-[1,3-bis[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]propan-2-ylamino]-6-oxohexoxy]ethoxy]propyl]carbamate;methane (PubChem CID 162082076) has the molecular formula C160H312N4O42 and a molecular weight of 2964.24 g/mol. Its IUPAC name is 2,3-bis[(Z)-octadec-9-enoxy]propyl N-[3-[2-[6-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-ylamino]-6-oxohexoxy]ethoxy]propyl]carbamate;2,3-bis[(Z)-octadec-9-enoxy]propyl N-[3-[2-[6-[1,3-bis[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]propan-2-ylamino]-6-oxohexoxy]ethoxy]propyl]carbamate;methane.

Molecular Properties

Compound Name2,3-bis[(Z)-octadec-9-enoxy]propyl N-[3-[2-[6-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-ylamino]-6-oxohexoxy]ethoxy]propyl]carbamate;2,3-bis[(Z)-octadec-9-enoxy]propyl N-[3-[2-[6-[1,3-bis[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]propan-2-ylamino]-6-oxohexoxy]ethoxy]propyl]carbamate;methane
PubChem CID162082076
Molecular FormulaC160H312N4O42
Molecular Weight2964.24 g/mol
Exact Mass2962.24
IUPAC Name2,3-bis[(Z)-octadec-9-enoxy]propyl N-[3-[2-[6-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-ylamino]-6-oxohexoxy]ethoxy]propyl]carbamate;2,3-bis[(Z)-octadec-9-enoxy]propyl N-[3-[2-[6-[1,3-bis[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]propan-2-ylamino]-6-oxohexoxy]ethoxy]propyl]carbamate;methane
SMILESC.C.C.C.CCCCCCCC/C=C\CCCCCCCCOCC(COC(=O)NCCCOCCOCCCCCC(=O)NC(COC(COCC(O)CO)COCC(O)CO)COC(COCC(O)CO)COCC(O)CO)OCCCCCCCC/C=C\CCCCCCCC.CCCCCCCC/C=C\CCCCCCCCOCC(COC(=O)NCCCOCCOCCCCCC(=O)NC(COC(COCC1COC(C)(C)O1)COCC1COC(C)(C)O1)COC(COCC1COC(C)(C)O1)COCC1COC(C)(C)O1)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C84H156N2O21.C72H140N2O21.4CH4/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-50-91-57-74(96-52-45-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-2)66-99-80(88)85-48-46-51-90-54-53-89-49-44-41-42-47-79(87)86-71(55-97-72(58-92-62-75-67-100-81(3,4)104-75)59-93-63-76-68-101-82(5,6)105-76)56-98-73(60-94-64-77-69-102-83(7,8)106-77)61-95-65-78-70-103-84(9,10)107-78;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-42-87-57-70(92-44-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)62-95-72(84)73-40-38-43-86-46-45-85-41-36-33-34-39-71(83)74-63(51-93-68(58-88-53-64(79)47-75)59-89-54-65(80)48-76)52-94-69(60-90-55-66(81)49-77)61-91-56-67(82)50-78;;;;/h25-28,71-78H,11-24,29-70H2,1-10H3,(H,85,88)(H,86,87);17-20,63-70,75-82H,3-16,21-62H2,1-2H3,(H,73,84)(H,74,83);4*1H4/b27-25-,28-26-;19-17-,20-18-;;;;
InChIKeyZCLYQKDCFATZOW-CTGMTFRUSA-N
XLogP27.55
TPSA555.14 Ų
H-Bond Donors12
H-Bond Acceptors42
Rotatable Bonds150
Heavy Atoms206
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002964.24
LogP ≤ 527.55
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,3-bis[(Z)-octadec-9-enoxy]propyl N-[3-[2-[6-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-ylamino]-6-oxohexoxy]ethoxy]propyl]carbamate;2,3-bis[(Z)-octadec-9-enoxy]propyl N-[3-[2-[6-[1,3-bis[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]propan-2-ylamino]-6-oxohexoxy]ethoxy]propyl]carbamate;methane with MolForge

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Related Compounds

[(2R)-2,3-di(tetradecoxy)propyl] N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate
CID 162468032
[(2R)-2,3-dihexadecoxypropyl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 167069707
[2-[3-[3-[3-[3-(3-aminopropoxy)-2-hydroxypropoxy]-2-[1-(2-hydroxybutoxy)-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]-2-(2,3-dihydroxypropoxy)propoxy]-2-hydroxypropoxy]-3-hydroxypropyl] octadec-9-enoate
CID 130413914
2,3-bis[(Z)-octadec-9-enoxy]propyl N-[2-(diethylamino)ethyl]carbamate
CID 87497893
1-bromooctadecane;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;(2S)-3-octadecoxypropane-1,2-diol
CID 163485997
[(2R)-2,3-dioctadecoxypropyl] N-[6-(3-methylbutylamino)-6-oxohexyl]carbamate
CID 90248241
2,3-dioctadecoxypropyl N-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethyl]carbamate
CID 170365652
(2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol
CID 101143228
3-[(E)-hexadec-7-enoxy]propane-1,2-diol
CID 10470922
3-[(E)-octadec-11-enoxy]propane-1,2-diol
CID 50987897
(2-hexadecoxy-3-pentadecoxypropyl) N-[6-[(1-hydroxy-3-phenylbutan-2-yl)amino]-6-oxohexyl]carbamate
CID 59113822
[2-(2,3-dihydroxypropoxy)-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 89262119

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(Z)-octadec-9-enoxy]propyl N-[3-[2-[6-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-ylamino]-6-oxohexoxy]ethoxy]propyl]carbamate;2,3-bis[(Z)-octadec-9-enoxy]propyl N-[3-[2-[6-[1,3-bis[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]propan-2-ylamino]-6-oxohexoxy]ethoxy]propyl]carbamate;methane?
The IUPAC name of 2,3-bis[(Z)-octadec-9-enoxy]propyl N-[3-[2-[6-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-ylamino]-6-oxohexoxy]ethoxy]propyl]carbamate;2,3-bis[(Z)-octadec-9-enoxy]propyl N-[3-[2-[6-[1,3-bis[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]propan-2-ylamino]-6-oxohexoxy]ethoxy]propyl]carbamate;methane (CID 162082076) is 2,3-bis[(Z)-octadec-9-enoxy]propyl N-[3-[2-[6-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-ylamino]-6-oxohexoxy]ethoxy]propyl]carbamate;2,3-bis[(Z)-octadec-9-enoxy]propyl N-[3-[2-[6-[1,3-bis[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]propan-2-ylamino]-6-oxohexoxy]ethoxy]propyl]carbamate;methane.
What is the SMILES notation for 2,3-bis[(Z)-octadec-9-enoxy]propyl N-[3-[2-[6-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-ylamino]-6-oxohexoxy]ethoxy]propyl]carbamate;2,3-bis[(Z)-octadec-9-enoxy]propyl N-[3-[2-[6-[1,3-bis[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]propan-2-ylamino]-6-oxohexoxy]ethoxy]propyl]carbamate;methane?
The canonical SMILES for 2,3-bis[(Z)-octadec-9-enoxy]propyl N-[3-[2-[6-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-ylamino]-6-oxohexoxy]ethoxy]propyl]carbamate;2,3-bis[(Z)-octadec-9-enoxy]propyl N-[3-[2-[6-[1,3-bis[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]propan-2-ylamino]-6-oxohexoxy]ethoxy]propyl]carbamate;methane is C.C.C.C.CCCCCCCC/C=C\CCCCCCCCOCC(COC(=O)NCCCOCCOCCCCCC(=O)NC(COC(COCC(O)CO)COCC(O)CO)COC(COCC(O)CO)COCC(O)CO)OCCCCCCCC/C=C\CCCCCCCC.CCCCCCCC/C=C\CCCCCCCCOCC(COC(=O)NCCCOCCOCCCCCC(=O)NC(COC(COCC1COC(C)(C)O1)COCC1COC(C)(C)O1)COC(COCC1COC(C)(C)O1)COCC1COC(C)(C)O1)OCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 2,3-bis[(Z)-octadec-9-enoxy]propyl N-[3-[2-[6-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-ylamino]-6-oxohexoxy]ethoxy]propyl]carbamate;2,3-bis[(Z)-octadec-9-enoxy]propyl N-[3-[2-[6-[1,3-bis[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]propan-2-ylamino]-6-oxohexoxy]ethoxy]propyl]carbamate;methane?
The InChIKey is ZCLYQKDCFATZOW-CTGMTFRUSA-N. The full InChI is InChI=1S/C84H156N2O21.C72H140N2O21.4CH4/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-50-91-57-74(96-52-45-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-2)66-99-80(88)85-48-46-51-90-54-53-89-49-44-41-42-47-79(87)86-71(55-97-72(58-92-62-75-67-100-81(3,4)104-75)59-93-63-76-68-101-82(5,6)105-76)56-98-73(60-94-64-77-69-102-83(7,8)106-77)61-95-65-78-70-103-84(9,10)107-78;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-42-87-57-70(92-44-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)62-95-72(84)73-40-38-43-86-46-45-85-41-36-33-34-39-71(83)74-63(51-93-68(58-88-53-64(79)47-75)59-89-54-65(80)48-76)52-94-69(60-90-55-66(81)49-77)61-91-56-67(82)50-78;;;;/h25-28,71-78H,11-24,29-70H2,1-10H3,(H,85,88)(H,86,87);17-20,63-70,75-82H,3-16,21-62H2,1-2H3,(H,73,84)(H,74,83);4*1H4/b27-25-,28-26-;19-17-,20-18-;;;;.
What are the key properties of 2,3-bis[(Z)-octadec-9-enoxy]propyl N-[3-[2-[6-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-ylamino]-6-oxohexoxy]ethoxy]propyl]carbamate;2,3-bis[(Z)-octadec-9-enoxy]propyl N-[3-[2-[6-[1,3-bis[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]propan-2-ylamino]-6-oxohexoxy]ethoxy]propyl]carbamate;methane?
2,3-bis[(Z)-octadec-9-enoxy]propyl N-[3-[2-[6-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-ylamino]-6-oxohexoxy]ethoxy]propyl]carbamate;2,3-bis[(Z)-octadec-9-enoxy]propyl N-[3-[2-[6-[1,3-bis[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]propan-2-ylamino]-6-oxohexoxy]ethoxy]propyl]carbamate;methane has a molecular weight of 2964.24 g/mol, XLogP of 27.55, 150 rotatable bonds, 12 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(Z)-octadec-9-enoxy]propyl N-[3-[2-[6-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-ylamino]-6-oxohexoxy]ethoxy]propyl]carbamate;2,3-bis[(Z)-octadec-9-enoxy]propyl N-[3-[2-[6-[1,3-bis[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]propan-2-ylamino]-6-oxohexoxy]ethoxy]propyl]carbamate;methane is sourced from PubChem (CID 162082076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).